The mechanism and role of hydrogen in the functionalisation of carboxylic acid-protected cobalt nanoparticles - data

High magnetic saturation of cobalt nanoparticles has attracted significant interest towards their implementation as heat-generating agents in hyperthermia treatments. Still, considerable challenges exist in adapting these metallic particles into pragmatic, functional biomaterials. Carboxylic acid coatings have been shown as an attractive functionalisation option owing to their respectable stability and biocompatibility, however, only limited information is available on the molecular mechanism leading to their formation on cobalt nanoparticles. First principles-based theoretical methods are utilised to identify critical factors affecting the mechanism and uncover stages of the functionalisation process.

Data on the 10.00 ps ab initio molecular dynamics simulation of the functionalisation of 57-atom cobalt nanoparticle with 14 valeric acid molecules as well as on the subsequent generation of gasous hydrogen studied by density functional theory and ab initio metadynamics calculations is collected in one .xlsx file. Functionalisation_mechanism Sheet contains obtained energy (potential energy in Hartree, eV, and kJ/mol) and structural (radius of gyration in angstrom and final optimised geometry in the xyz format in angstrom) parameters after 10.00 ps ab initio molecular dynamics simulation. Optimised structures of one and two acetic acid molecules adsorption on the 13- and 57-atom cobalt nanoparticles in the POSCAR format with accompanying system energies in eV for various states of the formation and desorption of molecular hydrogen are listed in Sheet Fate_of_hydrogen_Acetic_Acid. Each of the states is revisited for the case of single and pair ethanethiol molecule adsorption, and the same type of structural and energetical information can be found in Sheet Fate_of_hydrogen_Ethanethiol. In the final Sheet Fate_of_hydrogen_metadynamics, obtained free energy landscape is presented as a table of calculated Gibbs free energy spanned over the collective variable (H-H distance in angstrom). Alongside the free energy, progression of the collective variable with simulation time is also provided, together with the geometry of the detachment of generated hydrogen molecule observed at the timestamp of 0.90 ps and final structure of the system at the end of the 5.00 ps simulation time, both in the xyz format. All units have been given alongside the name of the physical property. 

Data has been generated through density functional theory, ab initio molecular dynamics and metadynamics calculations as implemented in VASP and cp2k codes, and therefore all information contained in the data set is in the form as provided by the softwares' output files.

Research results based upon these data are published at http://doi.org/10.1039/d0tb02928a